@misc{PabstChangFinzeletal., author = {Pabst, Falk and Chang, Jen-Hui and Finzel, Kati and Kohout, Miroslav and Schmidt, Peer and Ruck, Michael}, title = {The Subbromide Bi5Br4 - On the Existence of a Hidden Phase}, series = {Zeitschrift f{\"u}r Anorganische und Allgemeine Chemie}, volume = {646}, journal = {Zeitschrift f{\"u}r Anorganische und Allgemeine Chemie}, number = {3}, doi = {10.1002/zaac.201800149}, pages = {149 -- 155}, abstract = {Black and irregularly shaped crystals of the bismuth-rich bromide Bi5Br4 were obtained as a by-product of the reaction of CsBr, Bi, and BiBr3. X-ray diffraction on a single-crystal revealed its orthorhombic structure with the space group Pmmn (no. 59) and lattice parameters a = 1800.0(2) pm, b = 1476.1(1) pm, and c = 924.5(2) pm at 296 K. The structure is composed of Bi82+ and Bi95+ polycations and bromidobismuthate(III) anions according to the structured formula Bi5Br4 = Bi20Br16 = Bi82+Bi95+[BiBr5]2-[Bi2Br11]5-. Bi5Br4 is the bismuth-richest among the bismuth subhalides containing isolated polycations. Extensive differential scanning calorimetry studies indicate that Bi5Br4 decomposes at 262 °C, i.e. one degree below the bismuth-rich eutectic at 263 °C. All attempts towards a rational synthesis yielded predominantly the neighboring phases BiBr and Bi6Br7.}, language = {en} } @misc{BaehrBuhlRadowetal., author = {B{\"a}hr, Martin and Buhl, Johannes and Radow, Georg and Schmidt, Johannes and Bambach, Markus and Breuß, Michael and F{\"u}genschuh, Armin}, title = {Stable honeycomb structures and temperature based trajectory optimization for wire-arc additive manufacturing}, series = {Optimization and Engineering}, volume = {22}, journal = {Optimization and Engineering}, number = {2}, issn = {1573-2924}, doi = {10.1007/s11081-020-09552-5}, pages = {913 -- 974}, abstract = {We consider two mathematical problems that are connected and occur in the layer-wise production process of a workpiece using wire-arc additive manufacturing. As the first task, we consider the automatic construction of a honeycomb structure, given the boundary of a shape of interest. In doing this, we employ Lloyd's algorithm in two different realizations. For computing the incorporated Voronoi tesselation we consider the use of a Delaunay triangulation or alternatively, the eikonal equation. We compare and modify these approaches with the aim of combining their respective advantages. Then in the second task, to find an optimal tool path guaranteeing minimal production time and high quality of the workpiece, a mixed-integer linear programming problem is derived. The model takes thermal conduction and radiation during the process into account and aims to minimize temperature gradients inside the material. Its solvability for standard mixed-integer solvers is demonstrated on several test-instances. The results are compared with manufactured workpieces.}, language = {en} } @misc{HanschmannRoedigerKrameretal., author = {Hanschmann, Henning and R{\"o}diger, Stefan and Kramer, Toni and Hanschmann, Katrin and Steidle, Michael and Fingerle, Volker and Schmidt, Carsten and Lehmann, Werner and Schierack, Peter}, title = {LoopTag FRET Probe System for Multiplex qPCR Detection of Borrelia Species}, series = {Life}, volume = {11}, journal = {Life}, number = {11}, issn = {2075-1729}, doi = {10.3390/life11111163}, language = {en} } @misc{EhrlingSenkovskaEfimovaetal., author = {Ehrling, Sebastian and Senkovska, Irena and Efimova, Anastasia and Bon, Volodymyr and Abylgazina, Leila and Petkov, Petko and Evans, Jack D. and Attallah, Ahmed Gamal and Wharmby, Michael Thomas and Roslova, Maria and Huang, Zhehao and Tanaka, Hideki and Wagner, Andreas and Schmidt, Peer and Kaskel, Stefan}, title = {Temperature Driven Transformation of the Flexible Metal-Organic Framework DUT-8(Ni)}, series = {Chemistry - a European journal}, volume = {28}, journal = {Chemistry - a European journal}, number = {55}, issn = {1521-3765}, doi = {10.1002/chem.202201281}, pages = {1 -- 10}, abstract = {DUT-8(Ni) metal-organic framework belongs to the family of flexible pillared layer materials. The desolvated framework can be obtained in the open pore form (op) or in the closed pore form (cp), depending on the crystal size regime. In the present work, we report on the behaviour of desolvated DUT-8(Ni) at elevated temperatures. For both, op and cp variants, heating causes a structural transition, leading to an new, crystalline compound, containing two interpenetrated networks. The state of the framework before transition (op vs. cp) influences the transition temperature: the small particles of the op phase transform at significantly lower temperature in comparison to the macroparticles of the cp phase, transforming close to the decomposition temperature. The new compound, confined closed pore phase (ccp), was characterized by powder X-ray diffraction and spectroscopic techniques, such as IR, EXAFS, and positron annihilation lifetime spectroscopy (PALS). Thermal effects of structural cp to ccp transitions were studied using differential scanning calorimetry (DSC), showing an overall exothermic effect of the process, involving bond breaking and reformation. Theoretical calculations reveal the energetics, driving the observed temperature induced phase transition.}, language = {en} } @misc{MatthiesBeerBoecheretal., author = {Matthies, Ellen and Beer, Katrin and B{\"o}cher, Michael and Sundmacher, Kai and K{\"o}nig-Mattern, Laura and Arlinghaus, Julia and Bl{\"o}baum, Anke and Jaeger-Erben, Melanie and Schmidt, Karolin}, title = {Framework conditions for the transformation toward a sustainable carbon-based chemical industry - A critical review of existing and potential contributions from the social sciences}, series = {Journal of Cleaner Production}, volume = {470 (2024)}, journal = {Journal of Cleaner Production}, publisher = {Elsevier BV}, issn = {0959-6526}, doi = {10.1016/j.jclepro.2024.143279}, pages = {1 -- 13}, language = {en} } @misc{TschammerBussPożarowskaetal., author = {Tschammer, Rudi and Buß, Lars and Pożarowska, Emilia and Morales, Carlos and Senanayake, Sanjaya D. and Prieto, Mauricio J. and Tănase, Liviu C. and de Souza Caldas, Lucas and Tiwari, Aarti and Schmidt, Thomas and Ni{\~n}o, Miguel A. and Foerster, Michael and Falta, Jens and Flege, Jan Ingo}, title = {High-temperature growth of CeOx on Au(111) and behavior under reducing and oxidizing conditions}, series = {The journal of physical chemistry C}, volume = {129}, journal = {The journal of physical chemistry C}, number = {7}, publisher = {American Chemical Society (ACS)}, address = {Washington, DC}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.4c08072}, pages = {3583 -- 3594}, abstract = {Inverse oxide-metal model catalysts can show superior activity and selectivity compared with the traditional supported metal-oxide architecture, commonly attributed to the synergistic overlayer-support interaction. We have investigated the growth and redox properties of ceria nanoislands grown on Au(111) between 700 and 890 °C, which yields the CeO2-Au(111) model catalyst system. We have observed a distinct correlation between deposition temperature, structural order, and oxide composition through low-energy electron microscopy, low-energy electron diffraction, intensity-voltage curves, and X-ray absorption spectroscopy. Improved structural order and thermal stability of the oxide have been achieved by increasing the oxygen chemical potential at the substrate surface using reactive oxygen (O/O2) instead of molecular O2 during growth. In situ characterization under reducing (H2) and oxidizing atmospheres (O2, CO2) indicates an irreversible loss of structural order and redox activity at high reduction temperatures, while moderate temperatures result in partial decomposition of the ceria nanoislands (Ce3+/Ce4+) to metallic cerium (Ce0). The weak interaction between Au(111) and CeOx would facilitate its reduction to the Ce0 metallic state, especially considering the comparatively strong interaction between Ce0 and Au0. Besides, the higher reactivity of atomic oxygen promotes a stronger interaction between the gold and oxide islands during the nucleation process, explaining the improved stability. Thus, we propose that by driving the nucleation and growth of the ceria/Au system in a highly oxidizing regime, novel chemical properties can be obtained.}, language = {en} } @misc{VeldkampSchmidtMarkwitzetal., author = {Veldkamp, Edzo and Schmidt, Marcus and Markwitz, Christian and Beule, Lukas and Beuschel, Ren{\´e} and Biert{\"u}mpfel, Andrea and Bischel, Xenia and Duan, Xiaohong and Gerjets, Rowena and G{\"o}bel, Leonie and Graß, R{\"u}diger and Guerra, Victor and Heinlein, Florian and Komainda, Martin and Langhof, Maren and Luo, Jie and Potthoff, Martin and Ramshorst, Justus G. V. van and Rudolf, Carolin and Seserman, Diana-Maria and Shao, Guodong and Siebicke, Lukas and Svoboda, Nikolai and Swieter, Anita and Carminati, Andrea and Freese, Dirk and Graf, Torsten and Greef, J{\"o}rg M. and Isselstein, Johannes and Jansen, Martin and Karlovsky, Petr and Knohl, Alexander and Lamersdorf, Norbert and Priesack, Eckart and Wachendorf, Christine and Wachendorf, Michael and Corre, Marife D.}, title = {Multifunctionality of temperate alley-cropping agroforestry outperforms open cropland and grassland}, series = {Communications Earth \& Environment}, volume = {4}, journal = {Communications Earth \& Environment}, number = {1}, publisher = {Springer Science and Business Media LLC}, issn = {2662-4435}, doi = {10.1038/s43247-023-00680-1}, pages = {10}, abstract = {AbstractIntensively managed open croplands are highly productive but often have deleterious environmental impacts. Temperate agroforestry potentially improves ecosystem functions, although comprehensive analysis is lacking. Here, we measured primary data on 47 indicators of seven ecosystem functions in croplands and 16 indicators of four ecosystem functions in grasslands to assess how alley-cropping agroforestry performs compared to open cropland and grassland. Carbon sequestration, habitat for soil biological activity, and wind erosion resistance improved for cropland agroforestry (P ≤ 0.03) whereas only carbon sequestration improved for grassland agroforestry (P \< 0.01). In cropland agroforestry, soil nutrient cycling, soil greenhouse gas abatement, and water regulation did not improve, due to customary high fertilization rates. Alley-cropping agroforestry increased multifunctionality, compared to open croplands. To ameliorate the environmental benefits of agroforestry, more efficient use of nutrients is required. Financial incentives should focus on conversion of open croplands to alley-cropping agroforestry and incorporate fertilizer management.}, language = {en} } @misc{LuckeSchmidtAlSaadetal., author = {Lucke, Bernhard and Schmidt, Michael and Al-Saad, Ziad and H{\"u}ttl, Reinhard F. and Bens, Oliver}, title = {The abandonment of the Decapolis region in Northern Jordan - forced by environmental change?}, series = {Quaternary International}, volume = {135}, journal = {Quaternary International}, number = {1}, issn = {1040-6182}, pages = {65 -- 81}, language = {en} } @misc{BalasUrbankKadenetal., author = {Balas, Johannes and Urbank, Christian and Kaden, Peter and Patzschke, Michael and M{\"a}rz, Juliane and Kvashnina, Kristina O. and Schmidt, Moritz and Stumpf, Thorsten and Gericke, Robert}, title = {Bonding trends in pyridine-2-thiolato complexes of tetravalent actinides}, series = {Inorganic chemistry}, volume = {64}, journal = {Inorganic chemistry}, number = {44}, publisher = {American Chemical Society}, address = {Washington, DC}, issn = {1520-510X}, doi = {10.1021/acs.inorgchem.5c03369}, pages = {21919 -- 21931}, abstract = {Complexes of tetravalent actinides (An: Th, U, Np, Pu) with the bidentate (N,S)-donor ligand pyridine-2-thiolate (2-PyS, PyS-) were synthesized in 1:4 or 1:5 ratios. This includes the first structurally characterized Np complex with (N,S)-donor ligands, filling a notable gap in An coordination chemistry. An improved synthetic approach with PyS-SiMe3 enabled efficient formation of the 1:4 complexes in THF as coordinating solvent. The compounds were comprehensively characterized in solution and in solid phase, supported by quantum chemical calculations. Experimental and theoretical results show matching trends in the binding behavior of AnIV. The covalent bond contributions in An-N and An-S bonding increase along the series of An from Th to Pu. The bonds to the soft sulfur donors consistently have the highest covalent contributions with a remarkably high percentage for Pu-S (IQA analysis: >34\%) over the harder N donors or An-O bonds of coordinating THF. High-resolution X-ray absorption and infrared spectroscopy indicate similar electronic and structural properties across AnIV complexes, while SQUID magnetometry uncovered significant differences in magnetic behavior at low temperatures depending on the complex compositions. This work advances the understanding of An-ligand bonding, emphasizing covalency and electronic structures, and expands fundamental insights into An chemistry.}, language = {en} } @misc{BoelteUtgenanntSchmidtetal., author = {B{\"o}lte, Jens-Henning and Utgenannt, Stephan and Schmidt, Max and Klepel, Olaf and Bron, Michael and Rokicińska, Anna and Jarczewski, Sebastian and Kuśtrowski, Piotr}, title = {S-doped and N+S-co-doped carbon catalysts in redox reactions}, series = {Microporous and mesoporous materials}, volume = {407}, journal = {Microporous and mesoporous materials}, publisher = {Elsevier BV}, address = {Amsterdam}, issn = {1873-3093}, doi = {10.1016/j.micromeso.2026.114129}, pages = {1 -- 11}, abstract = {In this contribution, the effects of heteroatom doping of porous carbon materials with S and N on their ability to catalyze redox-reactions involving the activation of molecular oxygen were investigated. For this purpose, a library of in total 54 undoped, S-doped and N + S-co-doped porous carbons was obtained via a template-based synthesis procedure using mesoporous silica gel as the template. To understand the influence of S on the properties of the doped carbons three different S-containing precursors, namely dimethyl sulfoxide (DMSO), p-toluene sulfonic acid and thiophene, were used. In order to investigate possible synergistic effects of S- and N-co-doping, urea was employed as the sole N-containing precursor. The obtained carbon catalysts were characterized by selected methods such as N2-physisorption at 77 K, X-ray diffraction (XRD), Raman spectroscopy, elemental analysis and X-ray photoelectron spectroscopy (XPS). Each carbon catalyst was tested in the oxidation of sulfurous acid (OSA) to sulfuric acid, the electrochemical oxygen reduction (ORR) and the oxidative dehydrogenation (ODH) of ethylbenzene. Owing to the similar textural and structural properties achieved through template-based synthesis of the carbon catalyst library, the results of the catalytic redox-reactions could directly be related to the respective heteroatom dopant. The observed trends indicate that in these redox-reactions S-species behave somewhat similar to O-species bound on the carbon surface. Furthermore, it can be shown that N + S co-doping rather combines the positive and negative effects of the individual dopants on the activity, than creating a synergistic effect that surpasses the individual contribution.}, language = {en} }